Materials Data on Al(V4Ge)3 by Materials Project

Abstract

Al(V4Ge)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to ten V, two equivalent Al, and two equivalent Ge atoms. There are a spread of V–V bond distances ranging from 2.39–2.93 Å. Both V–Al bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. In the second V site, V is bonded in a 6-coordinate geometry to six V and four Ge atoms. There are one shorter (2.39 Å) and four longer (2.92 Å) V–V bond lengths. All V–Ge bond lengths are 2.67 Å. In the third V site, V is bonded in a 6-coordinate geometry to ten V, one Al, and three Ge atoms. There are a spread of V–V bond distances ranging from 2.38–2.93 Å. The V–Al bond length is 2.67 Å. All V–Ge bond lengths are 2.67 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to ten V, two equivalent Al, and two equivalent Ge atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) V–V bond lengths. Both V–Al bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six V and four Ge atoms. Both V–V bond lengths are 2.39 Å. All V–Ge bond lengths are 2.67 Å. Al is bonded to twelve V atoms to form AlV12 cuboctahedra that share edges with two equivalent GeV12 cuboctahedra, edges with four equivalent AlV12 cuboctahedra, and faces with eight equivalent GeV12 cuboctahedra. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with two equivalent AlV12 cuboctahedra, edges with four equivalent GeV12 cuboctahedra, and faces with eight equivalent GeV12 cuboctahedra. In the second Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with six equivalent GeV12 cuboctahedra, faces with four equivalent AlV12 cuboctahedra, and faces with four equivalent GeV12 cuboctahedra.